(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

About (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175938345) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name	(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID	175938345
Molecular Formula	C19H32N4O5S
Molecular Weight	428.56 g/mol
Exact Mass	428.21
IUPAC Name	(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)O
InChI	InChI=1S/C19H32N4O5S/c1-3-11(2)15(17(25)21-13(10-29)19(27)28)22-16(24)14-7-5-9-23(14)18(26)12-6-4-8-20-12/h11-15,20,29H,3-10H2,1-2H3,(H,21,25)(H,22,24)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1
InChIKey	YERMGJIIKWCWIZ-YTFOTSKYSA-N
XLogP	-0.24
TPSA	127.84 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 175938345) is (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YERMGJIIKWCWIZ-YTFOTSKYSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-3-11(2)15(17(25)21-13(10-29)19(27)28)22-16(24)14-7-5-9-23(14)18(26)12-6-4-8-20-12/h11-15,20,29H,3-10H2,1-2H3,(H,21,25)(H,22,24)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1.

What are the key properties of (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 428.56 g/mol, XLogP of -0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175938345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).